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- ChemComp-QMU: Bretazenil -

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Basic information

EntryDatabase: PDB chemical components / ID: QMU
NameName: Bretazenil
Synonyms: ~{tert}-butyl (7~{S})-14-bromanyl-12-oxidanylidene-2,4,11-triazatetracyclo[11.4.0.0^{2,6}.0^{7,11}]heptadeca-1(17),3,5,13,15-pentaene-5-carboxylate

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Chemical information

Composition
Formula: C19H20BrN3O3 / Number of atoms: 46 / Formula weight: 418.284 / Formal charge: 0
Others

8bhg

Type: non-polymer / PDB classification: HETAIN / Three letter code: QMU / Ideal coordinates details: Corina / Model coordinates PDB-ID: 8BHG
History
Create componentNov 9, 2022
Modify synonymsNov 11, 2022
Initial releaseNov 15, 2023
External linksUniChem / ChemSpider / Wikipedia search / Google search

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Structure visualization

Structure viewerMolecule:
MolmilJmol/JSmol

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Details

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SMILES

CACTVS 3.385CC(C)(C)OC(=O)c1ncn2c3cccc(Br)c3C(=O)N4CCC[CH]4c12
OpenEye OEToolkits 3.1.0.0CC(C)(C)OC(=O)c1c2n(cn1)-c3cccc(c3C(=O)N4C2CCC4)Br

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SMILES CANONICAL

CACTVS 3.385CC(C)(C)OC(=O)c1ncn2c3cccc(Br)c3C(=O)N4CCC[C@H]4c12
OpenEye OEToolkits 3.1.0.0CC(C)(C)OC(=O)c1c2n(cn1)-c3cccc(c3C(=O)N4[C@H]2CCC4)Br

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InChI

InChI 1.06InChI=1S/C19H20BrN3O3/c1-19(2,3)26-18(25)15-16-13-8-5-9-22(13)17(24)14-11(20)6-4-7-12(14)23(16)10-21-15/h4,6-7,10,13H,5,8-9H2,1-3H3/t13-/m0/s1

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InChIKey

InChI 1.06LWUDDYHYYNNIQI-ZDUSSCGKSA-N

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PDB entries

Showing all 1 items

PDB-8bhg:
GABA-A receptor a5 heteromer - a5V2 - Bretazenil

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